PubChemLite - 222529-65-9 (C42H57N3O6)

Structural Information

Molecular Formula

SMILES

CCCCCCOC1=C(C(=C(C=C1)C2=NC(=NC(=N2)C3=C(C(=C(C=C3)OCCCCCC)C)O)C4=C(C(=C(C=C4)OCCCCCC)C)O)O)C

InChI

InChI=1S/C42H57N3O6/c1-7-10-13-16-25-49-34-22-19-31(37(46)28(34)4)40-43-41(32-20-23-35(29(5)38(32)47)50-26-17-14-11-8-2)45-42(44-40)33-21-24-36(30(6)39(33)48)51-27-18-15-12-9-3/h19-24,46-48H,7-18,25-27H2,1-6H3

InChIKey

DFANMEUHPMJFDO-UHFFFAOYSA-N

Compound name

6-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hexoxy-2-methylphenol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	700.43202	291.7
[M+Na]+	722.41396	305.9
[M+NH4]+	717.45856	292.6
[M+K]+	738.38790	295.7
[M-H]-	698.41746	296.5
[M+Na-2H]-	720.39941	295.0
[M]+	699.42419	295.1
[M]-	699.42529	295.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

700.43202

291.7

[M+Na]+

722.41396

305.9

[M+NH4]+

717.45856

292.6

[M+K]+

738.38790

295.7

[M-H]-

698.41746

296.5

[M+Na-2H]-

720.39941

295.0

[M]+

699.42419

295.1

[M]-

699.42529

295.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

222529-65-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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